tert-butyl (2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-3-methylbutanoate

C23H31NO4S — CID 100984415

IUPACtert-butyl (2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-3-methylbutanoate
SMILESCc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H](C(=O)OC(C)(C)C)C(C)C)cc1
InChIInChI=1S/C23H31NO4S/c1-17(2)21(22(25)28-23(4,5)6)24(16-19-10-8-7-9-11-19)29(26,27)20-14-12-18(3)13-15-20/h7-15,17,21H,16H2,1-6H3/t21-/m0/s1
InChIKeyPEZYIJLOBZQCAI-NRFANRHFSA-N
MW417.57 g/mol
LogP4.55
Rot. Bonds7

About tert-butyl (2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-3-methylbutanoate

tert-butyl (2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-3-methylbutanoate (PubChem CID 100984415) has the molecular formula C23H31NO4S and a molecular weight of 417.57 g/mol. Its IUPAC name is tert-butyl (2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-3-methylbutanoate
PubChem CID100984415
Molecular FormulaC23H31NO4S
Molecular Weight417.57 g/mol
Exact Mass417.20
IUPAC Nametert-butyl (2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-3-methylbutanoate
SMILESCc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H](C(=O)OC(C)(C)C)C(C)C)cc1
InChIInChI=1S/C23H31NO4S/c1-17(2)21(22(25)28-23(4,5)6)24(16-19-10-8-7-9-11-19)29(26,27)20-14-12-18(3)13-15-20/h7-15,17,21H,16H2,1-6H3/t21-/m0/s1
InChIKeyPEZYIJLOBZQCAI-NRFANRHFSA-N
XLogP4.55
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.57
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[benzyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 10552022
methyl 4-[[(4-methoxyphenyl)sulfonyl-[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]methyl]benzoate
CID 69451351
methyl 4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-(pyridin-3-ylmethyl)sulfamoyl]benzoate
CID 69449216
(2S)-N-hydroxy-3-methyl-2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]butanamide
CID 100984443
tert-butyl 2-[[(2R)-3-methyl-1-oxo-1-(phenylmethoxyamino)butan-2-yl]-(4-phenylphenyl)sulfonylamino]acetate
CID 25178571
(2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 11825728
tert-butyl (2R)-3-methyl-2-[3-methylbutyl-(6-methylnaphthalen-2-yl)sulfonylamino]butanoate
CID 67155284
tert-butyl 2-[benzyl-[4-(2-fluoroethoxy)phenyl]sulfonylamino]-4-fluoropent-4-enoate
CID 89120334
tert-butyl 3-methyl-2-[3-methylbutyl-(6-phenylmethoxynaphthalen-2-yl)sulfonylamino]butanoate
CID 67155211
ethyl 3-methyl-2-[(3-methylphenyl)methyl-(4-nitrophenyl)sulfonylamino]butanoate
CID 3280981
tert-butyl (2R)-2-benzyl-3-(4-methylphenyl)sulfonyloxypropanoate
CID 87909464
tert-butyl 2-[(4-methoxyphenyl)sulfonyl-[(2R)-3-methyl-1-oxo-1-(phenylmethoxyamino)butan-2-yl]amino]acetate
CID 25180862

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-3-methylbutanoate?
The IUPAC name of tert-butyl (2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-3-methylbutanoate (CID 100984415) is tert-butyl (2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-3-methylbutanoate.
What is the SMILES notation for tert-butyl (2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-3-methylbutanoate?
The canonical SMILES for tert-butyl (2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-3-methylbutanoate is Cc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H](C(=O)OC(C)(C)C)C(C)C)cc1.
What is the InChIKey of tert-butyl (2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-3-methylbutanoate?
The InChIKey is PEZYIJLOBZQCAI-NRFANRHFSA-N. The full InChI is InChI=1S/C23H31NO4S/c1-17(2)21(22(25)28-23(4,5)6)24(16-19-10-8-7-9-11-19)29(26,27)20-14-12-18(3)13-15-20/h7-15,17,21H,16H2,1-6H3/t21-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-3-methylbutanoate?
tert-butyl (2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-3-methylbutanoate has a molecular weight of 417.57 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[benzyl-(4-methylphenyl)sulfonylamino]-3-methylbutanoate is sourced from PubChem (CID 100984415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).